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高等学校化学研究 ›› 1995, Vol. 11 ›› Issue (2): 122-130.

• Articles • 上一篇    下一篇

Quantum Chemical Studies on the Mechanism of Producing Oxygenates in Fischer-Tropsch Synthesis on M/SiO2(M = Ni,Ru,Rh,Pd)

ZHU Tian-wei, HAO Zheng-ping   

  1. Department of Chemistry, Inner Mongolia Normal University, Huhehote, 010022
  • 收稿日期:1994-07-04 出版日期:1995-04-24 发布日期:2011-08-17

Quantum Chemical Studies on the Mechanism of Producing Oxygenates in Fischer-Tropsch Synthesis on M/SiO2(M = Ni,Ru,Rh,Pd)

ZHU Tian-wei, HAO Zheng-ping   

  1. Department of Chemistry, Inner Mongolia Normal University, Huhehote, 010022
  • Received:1994-07-04 Online:1995-04-24 Published:2011-08-17

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摘要： EHMO calculations and orbital analyses of fragments have been performed for the formation of oxygenates in Fischer-Tropsch synthesis on the butterfly model for four different metal (Ni,Ru,Rh,Pd) catalysts supported on SiO2.Calculations were made for the four processes,i.e.,CO-dissociation;Coupling of CO and Hto produce CHO;Insertion of CO to M-CH3;insertion of CH2 to M-CH3 On the basis of comparing the degree of CObonds activation and the energy barriers of the foregoing processes for these four catalysts,it is concluded that Ni/SiO2 can be used as the methanation catalyst.On Ru/SiO2 and Rh/SiO2 C2-oxygenated compound can be produced (acetaldehyde),especially Rh/SiO2 is the even better catalyst,and Pd/SiO2 is a methanol synthesis catalyst.

关键词: EHMO calculation, Fischer-Tropsch synthesis, Mechanism of producing oxygenates, Group Ⅷ supported metal catalysts

Abstract: EHMO calculations and orbital analyses of fragments have been performed for the formation of oxygenates in Fischer-Tropsch synthesis on the butterfly model for four different metal (Ni,Ru,Rh,Pd) catalysts supported on SiO2.Calculations were made for the four processes,i.e.,CO-dissociation;Coupling of CO and Hto produce CHO;Insertion of CO to M-CH3;insertion of CH2 to M-CH3 On the basis of comparing the degree of CObonds activation and the energy barriers of the foregoing processes for these four catalysts,it is concluded that Ni/SiO2 can be used as the methanation catalyst.On Ru/SiO2 and Rh/SiO2 C2-oxygenated compound can be produced (acetaldehyde),especially Rh/SiO2 is the even better catalyst,and Pd/SiO2 is a methanol synthesis catalyst.

Key words: EHMO calculation, Fischer-Tropsch synthesis, Mechanism of producing oxygenates, Group Ⅷ supported metal catalysts